GENERAL INFO

Title: 000275379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -886.441244355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0207 0.1480 1.1963 3.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6033 -116.5432 -123.9316 0.7382 3.5860 -4.2111

JOB |

Energies

Energy Value Units
SCF Done: -886.441196584 Eh
Zero-point correction 0.434620 Eh
Thermal correction to Energy 0.460497 Eh
Thermal correction to Enthalpy 0.461441 Eh
Thermal correction to Gibbs Free Energy 0.375099 Eh
Sum of electronic and zero-point Energies -886.006576 Eh
Sum of electronic and thermal Energies -885.980700 Eh
Sum of electronic and thermal Enthalpies -885.979756 Eh
Sum of electronic and thermal Free Energies -886.066098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0380 0.0226 1.1613 3.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9942 -115.2261 -125.3888 0.1502 -4.0928 2.5939

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